title: Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives.
abstract: Some novel pyrimidine-5-carbonitrile derivatives bearing various substituent have been synthesized. The structures of target compounds were confirmed by elemental analysis and spectral data. Some selected members of the newly synthesized compounds were investigated for their cytotoxic potency against certain human tumor cell lines. Five representative active anticancer compounds 6a, 6c, 6d, 17a and 18a were subjected to docking using MOE program on the 3D structure of two enzymes, namely; thymidylate synthase and dihydrofolate reductase. The antimicrobial activities of the synthesized compounds were tested against Staphylococcus aureus, Pseudomonas aeruginosa, Shigella flexneri and Candida albicans. Compounds 2c, 7a and 9c showed broad spectrum antimicrobial activity.
authors.affiliation: Department of Pharmaceutical chemistry, Faculty of Pharmacy, Alexandria University, Alexandria 21521, Egypt.
authors.forename: Ahmed M
authors.initials: AM
authors.lastname: Fargualy
authors.forename: Nargues S
authors.initials: NS
authors.lastname: Habib
authors.forename: Khadiga A
authors.initials: KA
authors.lastname: Ismail
authors.forename: Ahmed M M
authors.initials: AM
authors.lastname: Hassan
authors.forename: Marwa T M
authors.initials: MT
authors.lastname: Sarg
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D002176:Candida albicans / Q000187:drug effects; D020134:Catalytic Domain; D045744:Cell Line, Tumor; D060326:Chemistry Techniques, Synthetic; D006801:Humans; D062105:Molecular Docking Simulation; D011743:Pyrimidines / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000378:metabolism; D013940:Thymidylate Synthase / Q000737:chemistry / Q000378:metabolism
chemical_list: D000890:Anti-Infective Agents; D000970:Antineoplastic Agents; D011743:Pyrimidines; D013762:Tetrahydrofolate Dehydrogenase; D013940:Thymidylate Synthase; C030986:pyrimidine
keywords: Anticancer; Antimicrobial; Docking and molecular modeling; Pyrimidine; Pyrimidine-5-carbonitrile